1-N-but-3-ynyl-1-N-methylpropane-1,2-diamine

C8H16N2 — CID 130563525

IUPAC1-N-but-3-ynyl-1-N-methylpropane-1,2-diamine
SMILESC#CCCN(C)CC(C)N
InChIInChI=1S/C8H16N2/c1-4-5-6-10(3)7-8(2)9/h1,8H,5-7,9H2,2-3H3
InChIKeyJNEYVFNJMNJBCM-UHFFFAOYSA-N
MW140.23 g/mol
LogP0.29
Rot. Bonds4

About 1-N-but-3-ynyl-1-N-methylpropane-1,2-diamine

1-N-but-3-ynyl-1-N-methylpropane-1,2-diamine (PubChem CID 130563525) has the molecular formula C8H16N2 and a molecular weight of 140.23 g/mol. Its IUPAC name is 1-N-but-3-ynyl-1-N-methylpropane-1,2-diamine.

Molecular Properties

Compound Name1-N-but-3-ynyl-1-N-methylpropane-1,2-diamine
PubChem CID130563525
Molecular FormulaC8H16N2
Molecular Weight140.23 g/mol
Exact Mass140.13
IUPAC Name1-N-but-3-ynyl-1-N-methylpropane-1,2-diamine
SMILESC#CCCN(C)CC(C)N
InChIInChI=1S/C8H16N2/c1-4-5-6-10(3)7-8(2)9/h1,8H,5-7,9H2,2-3H3
InChIKeyJNEYVFNJMNJBCM-UHFFFAOYSA-N
XLogP0.29
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.23
LogP ≤ 50.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-N-but-3-ynyl-1-N-methylpropane-1,2-diamine?
The IUPAC name of 1-N-but-3-ynyl-1-N-methylpropane-1,2-diamine (CID 130563525) is 1-N-but-3-ynyl-1-N-methylpropane-1,2-diamine.
What is the SMILES notation for 1-N-but-3-ynyl-1-N-methylpropane-1,2-diamine?
The canonical SMILES for 1-N-but-3-ynyl-1-N-methylpropane-1,2-diamine is C#CCCN(C)CC(C)N.
What is the InChIKey of 1-N-but-3-ynyl-1-N-methylpropane-1,2-diamine?
The InChIKey is JNEYVFNJMNJBCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N2/c1-4-5-6-10(3)7-8(2)9/h1,8H,5-7,9H2,2-3H3.
What are the key properties of 1-N-but-3-ynyl-1-N-methylpropane-1,2-diamine?
1-N-but-3-ynyl-1-N-methylpropane-1,2-diamine has a molecular weight of 140.23 g/mol, XLogP of 0.29, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-but-3-ynyl-1-N-methylpropane-1,2-diamine is sourced from PubChem (CID 130563525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).